Molecule card · MolClass #34913
22404388
22404388: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22404388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34913
- InChIKey
- ZTVPLVQZBOEAED-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(=O)NCc2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C16H15Cl2NO3/c1-21-14-6-4-11(8-15(14)22-2)16(20)19-9-10-3-5-12(17)13(18)7-10/h3-8H,9H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- Trimethobenzamide hydrochloride#1554
- 5771785#10008
- 5771789#10381
- 1510864#13344
- 0668-0119#24884
- 24794647#49576
- Cl.COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1#155293
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.943
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 22404388